Investigation of Contact Electrification between 2D MXenes and MoS2 through Density Functional Theory and Triboelectric Probes. (19th February 2023)

• Record Type: Journal Article
• Authors: Gao, Haiqi; Hu, Mingao; Ding, Junfei; Xia, Bailu; Yuan, Guanglu; Sun, Huasheng; Xu, Qinghao; Zhao, Shiyu; Jiang, Yawei; Wu, Hong; Yuan, Ming; Li, Jiahui; Li, Bingxiang; Zhao, Jin; Rao, Dewei; Xie, Yannan
• Is Part Of: Advanced functional materials. Volume 33:Number 15(2023)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2023-02-19
• Subjects: contact electrification -- electron transfers -- first‐principles theory -- triboelectric nanogenerators -- triboelectric probes -- Wang transition; Materials -- Periodicals; Chemical vapor deposition -- Periodicals; 620.11
• DOI: 10.1002/adfm.202213410
• Languages: English
• ISSNs: 1616-301X

Abstract

Abstract: Contact electrification (triboelectrification) (CE) is a universal phenomenon in ambient environment and has been recorded for more than 2600 years. Nonetheless, the intrinsic mechanism of CE still remains controversial. Herein, based on first‐principles theory, the underlying mechanism in CE is systematically investigated between metallic MXenes and semiconductive MoS2 . The results show that the work functions of contacting materials dominate the direction of electron transfer during CE process. That is, the electron will be transferred from the material with low work function to the one with high work function. The theoretical prediction is verified experimentally through investigating triboelectric probes based on MXenes and MoS2 nanomaterials. Additionally, it is noted that the interfacial potential barrier and the work function difference together modulate the amount of transferred electron. Electron transfer mainly occurs in the repulsive forces region where the interaction distance between the two materials is shorter than the normal bonding length. The quantum calculation results agree well with the Wang transition theory. Furthermore, it is also noticed that, due to the wave‐particle duality of electron, electron transfer will obviously occur at the attractive force region when the two contacting materials exhibit a larger work function difference. Abstract : The underlying mechanism in contact electrification is systematically investigated between 2D MXenes and MoS2 through density functional theory and triboelectric probes. The work functions dominate the electron transfer direction, while the interfacial potential barrier and the work function difference together modulate the amount of transferred electron. The electron transfer will occur at the attractive force region due to the quantum tunneling.